(3E)-3-(oxolan-3-ylmethylidene)octan-2-one

C13H22O2 — CID 25062089

IUPAC(3E)-3-(oxolan-3-ylmethylidene)octan-2-one
SMILESCCCCC/C(=C\C1CCOC1)C(C)=O
InChIInChI=1S/C13H22O2/c1-3-4-5-6-13(11(2)14)9-12-7-8-15-10-12/h9,12H,3-8,10H2,1-2H3/b13-9+
InChIKeyBQMLZSQDFFELFA-UKTHLTGXSA-N
MW210.32 g/mol
LogP3.12
Rot. Bonds6

About (3E)-3-(oxolan-3-ylmethylidene)octan-2-one

(3E)-3-(oxolan-3-ylmethylidene)octan-2-one (PubChem CID 25062089) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (3E)-3-(oxolan-3-ylmethylidene)octan-2-one.

Molecular Properties

Compound Name(3E)-3-(oxolan-3-ylmethylidene)octan-2-one
PubChem CID25062089
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(3E)-3-(oxolan-3-ylmethylidene)octan-2-one
SMILESCCCCC/C(=C\C1CCOC1)C(C)=O
InChIInChI=1S/C13H22O2/c1-3-4-5-6-13(11(2)14)9-12-7-8-15-10-12/h9,12H,3-8,10H2,1-2H3/b13-9+
InChIKeyBQMLZSQDFFELFA-UKTHLTGXSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(oxolan-3-ylmethylidene)octan-2-one?
The IUPAC name of (3E)-3-(oxolan-3-ylmethylidene)octan-2-one (CID 25062089) is (3E)-3-(oxolan-3-ylmethylidene)octan-2-one.
What is the SMILES notation for (3E)-3-(oxolan-3-ylmethylidene)octan-2-one?
The canonical SMILES for (3E)-3-(oxolan-3-ylmethylidene)octan-2-one is CCCCC/C(=C\C1CCOC1)C(C)=O.
What is the InChIKey of (3E)-3-(oxolan-3-ylmethylidene)octan-2-one?
The InChIKey is BQMLZSQDFFELFA-UKTHLTGXSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-4-5-6-13(11(2)14)9-12-7-8-15-10-12/h9,12H,3-8,10H2,1-2H3/b13-9+.
What are the key properties of (3E)-3-(oxolan-3-ylmethylidene)octan-2-one?
(3E)-3-(oxolan-3-ylmethylidene)octan-2-one has a molecular weight of 210.32 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(oxolan-3-ylmethylidene)octan-2-one is sourced from PubChem (CID 25062089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).